4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide

C28H30ClN3O4S — CID 66689326

IUPAC4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccc(C(C)(C)C)cc3)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C28H30ClN3O4S/c1-18(31(5)37(34,35)23-14-7-19(8-15-23)28(2,3)4)26-30-25-17-20(29)9-16-24(25)27(33)32(26)21-10-12-22(36-6)13-11-21/h7-18H,1-6H3
InChIKeyBMYFQTGDGGWXOH-UHFFFAOYSA-N
MW540.09 g/mol
LogP5.73
Rot. Bonds6

About 4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide

4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide (PubChem CID 66689326) has the molecular formula C28H30ClN3O4S and a molecular weight of 540.09 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
PubChem CID66689326
Molecular FormulaC28H30ClN3O4S
Molecular Weight540.09 g/mol
Exact Mass539.16
IUPAC Name4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccc(C(C)(C)C)cc3)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C28H30ClN3O4S/c1-18(31(5)37(34,35)23-14-7-19(8-15-23)28(2,3)4)26-30-25-17-20(29)9-16-24(25)27(33)32(26)21-10-12-22(36-6)13-11-21/h7-18H,1-6H3
InChIKeyBMYFQTGDGGWXOH-UHFFFAOYSA-N
XLogP5.73
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.09
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 66689293
4-methoxy-N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
CID 66689067
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 42720468
4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 66690041
4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 10196000
4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide
CID 66689264
N-[1-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 10289039
[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium
CID 7202114
N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide
CID 10128921
2-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylacetamide
CID 42717916
4-methoxy-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 42720890
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
CID 42717912

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide (CID 66689326) is 4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide is COc1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccc(C(C)(C)C)cc3)nc3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is BMYFQTGDGGWXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4S/c1-18(31(5)37(34,35)23-14-7-19(8-15-23)28(2,3)4)26-30-25-17-20(29)9-16-24(25)27(33)32(26)21-10-12-22(36-6)13-11-21/h7-18H,1-6H3.
What are the key properties of 4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 540.09 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 66689326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).